2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium

C41H83O3P2+ — CID 10605415

IUPAC2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(CC[P+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H83O3P2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-46(42,41-40-45(3,4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyXOGQJECFKZTMTC-YEUCEMRASA-N
MW686.06 g/mol
LogP15.19
Rot. Bonds37

About 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium

2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium (PubChem CID 10605415) has the molecular formula C41H83O3P2+ and a molecular weight of 686.06 g/mol. Its IUPAC name is 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium.

Molecular Properties

Compound Name2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium
PubChem CID10605415
Molecular FormulaC41H83O3P2+
Molecular Weight686.06 g/mol
Exact Mass685.58
IUPAC Name2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(CC[P+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H83O3P2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-46(42,41-40-45(3,4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyXOGQJECFKZTMTC-YEUCEMRASA-N
XLogP15.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.06
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-di(tetradecoxy)phosphorylpropyl-trimethylphosphanium
CID 10580713
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium
CID 10748146
trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
CID 10723946
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-dihexoxyphosphoryltetradecane
CID 151638840
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-diheptoxyphosphoryloctadecane
CID 153322672
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188

Frequently Asked Questions

What is the IUPAC name of 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium?
The IUPAC name of 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium (CID 10605415) is 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium.
What is the SMILES notation for 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium?
The canonical SMILES for 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium is CCCCCCCC/C=C\CCCCCCCCOP(=O)(CC[P+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium?
The InChIKey is XOGQJECFKZTMTC-YEUCEMRASA-N. The full InChI is InChI=1S/C41H83O3P2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-46(42,41-40-45(3,4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium?
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium has a molecular weight of 686.06 g/mol, XLogP of 15.19, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium is sourced from PubChem (CID 10605415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).